2-{[(2-amino-5-fluorophenyl)methyl](ethyl)amino}ethan-1-ol

• ChemBase ID: 49185
• Molecular Formular: C11H17FN2O
• Molecular Mass: 212.2638832
• Monoisotopic Mass: 212.13249139
• SMILES: c1(c(ccc(c1)F)N)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cc(F)ccc1N)CC
• InChI: InChI=1S/C11H17FN2O/c1-2-14(5-6-15)8-9-7-10(12)3-4-11(9)13/h3-4,7,15H,2,5-6,8,13H2,1H3
• InChIKey: DWGCZKGCOVEZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-amino-5-fluorophenyl)methyl](ethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2-amino-5-fluorophenyl)methyl](ethyl)amino}ethanol
• Synonyms: 2-[(2-Amino-5-fluorobenzyl)(ethyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD12813609
• PubChem SID: 162053948
• PubChem CID: 53408810

CALCULATED PROPERTIES

• Acid pKa: 15.592617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8082105
• LogD (pH = 7.4): -0.035641033
• Log P: 0.8951245
• Molar Refractivity: 60.5584 cm^3
• Polarizability: 22.479034 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false